Pyriproxyfen_CONF63_gas

Title:	Pyriproxyfen_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349257
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF63_gas
O	2.111414	1.356224	0.588714
O	4.195736	-0.406596	-0.173633
O	-3.092168	-0.372581	0.153117
N	2.320831	-1.712610	0.055372
C	3.532400	0.373345	-1.161113
C	2.957275	1.623136	-0.499874
C	4.558891	0.755447	-2.209619
C	0.837206	0.954152	0.390788
C	0.217925	0.835993	-0.848566
C	0.115426	0.645337	1.540845
C	-1.809684	0.105112	0.216644
C	3.515608	-1.365139	0.471516
C	-1.098778	0.407872	-0.931852
C	-1.200262	0.230344	1.455864
C	-4.072114	0.409961	-0.373795
C	4.149577	-1.964674	1.564670
C	-5.209226	-0.246559	-0.831570
C	-3.992610	1.796361	-0.438504
C	3.468200	-2.960447	2.229048
C	1.670284	-2.666734	0.711399
C	2.194118	-3.328306	1.803230
C	-6.263170	0.484990	-1.351318
C	-5.055713	2.514096	-0.967678
C	-6.193010	1.869233	-1.427170
H	2.737856	-0.217419	-1.621063
H	3.777619	2.213649	-0.085931
H	2.464611	2.247227	-1.256068
H	5.382532	1.325774	-1.777891
H	4.973397	-0.132644	-2.684383
H	4.099814	1.363738	-2.989621
H	0.744358	1.048125	-1.768494
H	0.600069	0.729542	2.504500
H	-1.566918	0.304034	-1.902478
H	-1.755547	-0.009064	2.353354
H	5.136175	-1.645139	1.869897
H	-5.257793	-1.326126	-0.774782
H	-3.115122	2.316904	-0.078609
H	3.922419	-3.447194	3.082316
H	0.681315	-2.905498	0.337292
H	1.628514	-4.098941	2.306698
H	-7.144025	-0.033839	-1.706346
H	-4.989033	3.593205	-1.014958
H	-7.016032	2.437426	-1.838676

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.404189
O1	C8	1.350719
O2	C12	1.340745
O2	C5	1.422476
O3	C15	1.360258
O3	C11	1.370033
N4	C12	1.312023
N4	C20	1.328132
C5	H25	1.091722
C5	C6	1.526428
C5	C7	1.516262
C6	H26	1.092254
C6	H27	1.097286
C7	H28	1.090893
C7	H29	1.089000
C7	H30	1.090492
C8	C9	1.390492
C8	C10	1.392467
C9	H31	1.080925
C9	C13	1.387058
C10	H32	1.081943
C10	C14	1.382200
C11	C14	1.386631
C11	C13	1.384230
C12	C16	1.398694
C13	H33	1.082614
C14	H34	1.082195
C15	C18	1.390185
C15	C17	1.390540
C16	H35	1.081037
C16	C19	1.377402
C17	H36	1.082150
C17	C22	1.384233
C18	H37	1.081885
C18	C23	1.387572
C19	C21	1.392812
C19	H38	1.082268
C20	C21	1.379918
C20	H39	1.083985
C21	H40	1.080401
C22	C24	1.388094
C22	H41	1.082189
C23	C24	1.385794
C23	H42	1.082200
C24	H43	1.081455

Total SCF energy

	Value	Units
Total Energy	-1054.05334500	Eh
Nuclear Repulsion	1949.05023886	Eh
Electronic Energy	-3003.10358386	Eh
One Electron Energy	-5304.50422056	Eh
Two Electron Energy	2301.40063670	Eh
Potential Energy	-2103.59452803	Eh
Kinetic Energy	1049.54118303	Eh
Virial Ratio	2.00429918
Dispersion correction	-0.020822771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19932	-4.61544	0.58388
y	3.82358	-3.67743	0.14615
z	-6.31579	6.05193	-0.26386
μ [Debye]			1.67043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.053345	Eh
Final Single Point Energy	-1054.07416777
Nuclear Repulsion	1949.05023886	Eh
Dispersion correction	-0.020822771	Eh

Report data

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